MiMeDB: Showing metabocard for Thymidine 5'-triphosphate (MMDBc0029624)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:35:04 UTC

Update Date

2022-08-31 14:14:39 UTC

Metabolite ID

MMDBc0029624

Metabolite Identification

Common Name

Thymidine 5'-triphosphate

Description

Thymidine triphosphate or TTP is one of the four nucleoside triphosphates that make up DNA. It can be used by DNA ligase to create overlapping "sticky ends" so that protruding ends of opened microbial plasmids maybe closed up.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222023532D          

 32 33  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END

HMDB0001342
     RDKit          3D
Thymidine 5'-triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.1863   -0.8777    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    0.0261   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -0.3064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.5157    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.0386    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1636   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2662    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5997   -2.0085    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.1745    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    0.5979   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1502   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.3828   -1.5296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4521    1.8372   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2144   -3.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.5611   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7137    0.0665 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5002   -1.9082    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.6551    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -0.9982   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.2158    0.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4489    1.5752    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.1504    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2525    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.9036    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7206   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4800   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0839   -0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281    1.2656   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    1.6283   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.5419    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.9749   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.8932    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.2998    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3192    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.8889   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0437   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.7250   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -2.7927    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.3143    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6882   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.3366   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6565   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    1.4829    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -0.0317    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -0.1488    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.0307   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 24  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
M  END


  Mrv1652306222023532D          

 32 33  0  0  1  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    1.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
  8 12  1  6  0  0  0
 12 10  1  0  0  0  0
  6 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029624

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(O)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N

> <FORMULA>
C10H17N2O14P3

> <MOLECULAR_WEIGHT>
482.1683

> <EXACT_MASS>
481.989262798

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59837789743729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-2.086216578666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5314813591657925

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658

> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994

> <JCHEM_REFRACTIVITY>
88.03069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dTTP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001342
     RDKit          3D
Thymidine 5'-triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.1863   -0.8777    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    0.0261   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -0.3064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.5157    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.0386    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1636   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2662    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5997   -2.0085    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.1745    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    0.5979   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1502   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.3828   -1.5296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4521    1.8372   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2144   -3.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.5611   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7137    0.0665 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5002   -1.9082    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.6551    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -0.9982   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.2158    0.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4489    1.5752    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.1504    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2525    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.9036    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7206   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4800   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0839   -0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281    1.2656   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    1.6283   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.5419    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.9749   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.8932    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.2998    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3192    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.8889   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0437   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.7250   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -2.7927    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.3143    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6882   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.3366   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6565   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    1.4829    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -0.0317    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -0.1488    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.0307   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 24  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -1.141  -3.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.017  -1.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.644  -0.426   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.793   0.659   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.468   5.815   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.923  -3.078   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.365   2.227   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -11.998  10.268   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.057  11.257   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.009   8.328   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.488   7.293   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.439   4.363   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.242   8.130   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.255   7.490   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.499   5.352   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.238   1.905   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.068   9.317   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.428   6.304   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -10.533   9.792   0.000  0.00  0.00           P+0
HETATM   28  P   UNK     0      -6.963   5.828   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0      -8.748   7.810   0.000  0.00  0.00           P+0
HETATM   30  H   UNK     0      -3.840   4.974   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.803   2.281   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.397   0.533   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   12                                                       
CONECT    4    7   23                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7   13   30                                             
CONECT    7    4    6   24   31                                             
CONECT    8    2   12   24   32                                             
CONECT    9    5   11   14                                                  
CONECT   10   11   12   15                                                  
CONECT   11    9   10                                                       
CONECT   12    3    8   10                                                  
CONECT   13    6                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   27                                                            
CONECT   17   27                                                            
CONECT   18   27                                                            
CONECT   19   28                                                            
CONECT   20   28                                                            
CONECT   21   29                                                            
CONECT   22   29                                                            
CONECT   23    4   28                                                       
CONECT   24    7    8                                                       
CONECT   25   27   29                                                       
CONECT   26   28   29                                                       
CONECT   27   16   17   18   25                                             
CONECT   28   19   20   23   26                                             
CONECT   29   21   22   25   26                                             
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0001342
HETATM    1  C1  UNL     1      -7.186  -0.878   0.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.019   0.026  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.736  -0.306   0.255  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.684   0.516   0.090  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.394   0.039   0.507  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.967  -1.164  -0.350  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.521  -1.266   0.157  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.600  -2.009   1.345  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.211   0.174   0.443  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.865   0.598  -0.565  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.005  -0.150  -0.374  1.00  0.00           O  
HETATM   12  P1  UNL     1       3.145   0.383  -1.530  1.00  0.00           P  
HETATM   13  O3  UNL     1       3.452   1.837  -1.318  1.00  0.00           O  
HETATM   14  O4  UNL     1       2.401   0.214  -3.046  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.540  -0.561  -1.493  1.00  0.00           O  
HETATM   16  P2  UNL     1       5.152  -0.714   0.067  1.00  0.00           P  
HETATM   17  O6  UNL     1       4.500  -1.908   0.726  1.00  0.00           O  
HETATM   18  O7  UNL     1       4.804   0.655   0.995  1.00  0.00           O  
HETATM   19  O8  UNL     1       6.817  -0.998  -0.032  1.00  0.00           O  
HETATM   20  P3  UNL     1       7.698   0.216   0.747  1.00  0.00           P  
HETATM   21  O9  UNL     1       7.449   1.575   0.146  1.00  0.00           O  
HETATM   22  O10 UNL     1       9.338  -0.150   0.559  1.00  0.00           O  
HETATM   23  O11 UNL     1       7.361   0.252   2.406  1.00  0.00           O  
HETATM   24  O12 UNL     1      -1.362   0.904   0.278  1.00  0.00           O  
HETATM   25  C9  UNL     1      -3.915   1.721  -0.450  1.00  0.00           C  
HETATM   26  O13 UNL     1      -2.926   2.480  -0.599  1.00  0.00           O  
HETATM   27  N2  UNL     1      -5.171   2.084  -0.814  1.00  0.00           N  
HETATM   28  C10 UNL     1      -6.228   1.266  -0.652  1.00  0.00           C  
HETATM   29  O14 UNL     1      -7.371   1.628  -0.995  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.859  -0.542   0.893  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.724  -0.975  -0.896  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.769  -1.893   0.286  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.591  -1.300   0.692  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.443  -0.319   1.550  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.994  -0.889  -1.418  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.554  -2.044  -0.087  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.141  -1.725  -0.585  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.199  -2.793   1.166  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.232   0.314   1.461  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.046   1.688  -0.509  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.437   0.337  -1.570  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.892  -0.656  -3.067  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.141   1.483   0.602  1.00  0.00           H  
HETATM   44  H15 UNL     1       9.862  -0.032   1.370  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.474  -0.149   2.603  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.331   3.031  -1.235  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   28
CONECT    3    4   33
CONECT    4    5   25
CONECT    5    6   24   34
CONECT    6    7   35   36
CONECT    7    8    9   37
CONECT    8   38
CONECT    9   10   24   39
CONECT   10   11   40   41
CONECT   11   12
CONECT   12   13   13   14   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   43
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   44
CONECT   23   45
CONECT   25   26   26   27
CONECT   27   28   46
CONECT   28   29   29
END

HMDB0001342
     RDKit          3D
Thymidine 5'-triphosphate
 46 47  0  0  0  0  0  0  0  0999 V2000
   -7.1863   -0.8777    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194    0.0261   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7362   -0.3064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    0.5157    0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.0386    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9671   -1.1636   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -1.2662    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5997   -2.0085    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.1745    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    0.5979   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.1502   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    0.3828   -1.5296 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4521    1.8372   -1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    0.2144   -3.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.5611   -1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -0.7137    0.0665 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.5002   -1.9082    0.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    0.6551    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165   -0.9982   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    0.2158    0.7467 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4489    1.5752    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3382   -0.1504    0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    0.2525    2.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.9036    0.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.7206   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    2.4800   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    2.0839   -0.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281    1.2656   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3715    1.6283   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.5419    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7238   -0.9749   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686   -1.8932    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.2998    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -0.3192    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.8889   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -2.0437   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -1.7250   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -2.7927    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.3143    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.6882   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374    0.3366   -1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6565   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    1.4829    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -0.0317    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -0.1488    2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    3.0307   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
  4 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28  2  1  0
 24  5  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 27 46  1  0
M  END

Synonyms

Value	Source
2'-Deoxythymidine triphosphate	ChEBI
5'-TTP	ChEBI
Deoxy-TTP	ChEBI
Deoxythymidine 5'-triphosphate	ChEBI
Deoxythymidine triphosphate	ChEBI
DTHD5'ppp	ChEBI
PPPDT	ChEBI
THYMIDINE-5'-triphosphATE	ChEBI
TTP	ChEBI
2'-Deoxythymidine triphosphoric acid	Generator
Deoxythymidine 5'-triphosphoric acid	Generator
Deoxythymidine triphosphoric acid	Generator
THYMIDINE-5'-triphosphoric acid	Generator
Thymidine 5'-triphosphoric acid	Generator
2'-Deoxythymidine 5'-triphosphate	HMDB
5-Methyl-dUTP	HMDB
dTTP	HMDB
Thymidine mono(tetrahydrogen triphosphate)	HMDB
Thymidine triphosphate	HMDB
Thymidine 5'-triphosphate, magnesium salt	HMDB
Thymidine 5'-triphosphate, trisodium salt	HMDB
2'-Deoxythymidine-5'-triphosphate	HMDB
Thymidine 5'-triphosphate, p''-(32)p-labeled	HMDB
2’-Deoxythymidine 5’-triphosphate	HMDB
2’-Deoxythymidine triphosphate	HMDB
5’-TTP	HMDB
Deoxythymidine 5’-triphosphate	HMDB
Thymidine 5'-triphosphate	HMDB
Thymidine 5’-triphosphate	HMDB

Molecular Formula

C₁₀H₁₇N₂O₁₄P₃

Average Mass

482.1683

Monoisotopic Mass

481.989262798

IUPAC Name

{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

dTTP

CAS Registry Number

365-08-2

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(O)=NC1=O

InChI Identifier

InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

NHVNXKFIZYSCEB-XLPZGREQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside triphosphate
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Secondary alcohol
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:18077 )
thymidine phosphate (CHEBI:18077 )
Deoxyribonucleotides (C00459 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	9.52 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-2.1	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.03 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9742300000-c721ba5109dede8a518b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9305110000-bbc51754a929afc4eb54	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-001i-0000900000-d176c8e8a9bdb2d457e5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-0000900000-d176c8e8a9bdb2d457e5	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-00di-0900000000-970154df2a1ed9a84a2f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, negative	splash10-001i-0000900000-50c7a1492866ca00359d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-001i-0200900000-dda4f6996cabd8db242f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 20V, negative	splash10-053r-0602900000-0390bef6ad193f2b5004	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 23V, negative	splash10-0a59-0902600000-2f2a5a489951a9c68992	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, negative	splash10-0a4i-0912200000-1d8c5b170f87fa6f2c9b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 34V, negative	splash10-0a4i-1921100000-93f84465717aa16d3f7c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 41V, negative	splash10-0a4i-2920000000-6d1131e45ff20126cf41	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 50V, negative	splash10-0a6r-5910000000-2a9eb44864392efb37c3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 59V, negative	splash10-056r-9700000000-71a33ac9eaf4e714b558	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 73V, negative	splash10-004i-9200000000-0667d2c3d019b5ca17bc	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-001i-0209200000-ed0d460f9e1d08011f06	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-004i-9000000000-5ef060d5ec4b80c35c1a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-0a4i-0190000000-e8bf71168cfd7e675dca	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 33V, negative	splash10-001r-0019000000-d84a6f61ca04e6970204	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, negative	splash10-001i-0009000000-6f966eb3b101b9fadfbe	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-001i-0019000000-f7153b7fadabb2f7f79f	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-9c496d7377af5eb651b2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2901000000-99a48a5d17f022d6494c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-4900000000-889ecd9966747af96efe	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053i-1410900000-cc4f8db45f53046b5380	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057r-9870100000-6cf02bd6b66f7b822525	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-cde9ec4f970230e9f180	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191757	Ectonucleoside triphosphate diphosphohydrolase 1	Unknown	P49961	Homo sapiens
MMDBp0191758	Soluble calcium-activated nucleotidase 1	Unknown	Q8WVQ1	Homo sapiens
MMDBp0191759	Ectonucleoside triphosphate diphosphohydrolase 3	Unknown	O75355	Homo sapiens
MMDBp0191778	Uridine-cytidine kinase 1	Unknown	Q9HA47	Homo sapiens
MMDBp0191779	Nucleoside diphosphate kinase, mitochondrial	Unknown	O00746	Homo sapiens
MMDBp0191781	Nucleoside diphosphate kinase A	Unknown	P15531	Homo sapiens
MMDBp0191782	Nucleoside diphosphate kinase 7	Unknown	Q9Y5B8	Homo sapiens
MMDBp0191784	Nucleoside diphosphate kinase B	Unknown	P22392	Homo sapiens
MMDBp0191785	Nucleoside diphosphate kinase 3	Unknown	Q13232	Homo sapiens
MMDBp0191786	Nucleoside diphosphate kinase 6	Unknown	O75414	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0192371	DNA-directed RNA polymerase II subunit RPB2	Unknown	P30876	Homo sapiens
MMDBp0192373	DNA-directed RNA polymerase II subunit RPB1	Unknown	P24928	Homo sapiens
MMDBp0192374	DNA-directed RNA polymerase, mitochondrial	Enzyme	O00411	Homo sapiens
MMDBp0192375	DNA-directed RNA polymerase I subunit RPA2	Enzyme	Q9H9Y6	Homo sapiens
MMDBp0192378	DNA-directed RNA polymerase III subunit RPC2	Enzyme	Q9NW08	Homo sapiens
MMDBp0192568	DNA polymerase beta	Unknown	P06746	Homo sapiens
MMDBp0192569	DNA polymerase alpha catalytic subunit	Enzyme	P09884	Homo sapiens
MMDBp0192570	DNA polymerase delta subunit 3	Enzyme	Q15054	Homo sapiens
MMDBp0192571	DNA polymerase lambda	Unknown	Q9UGP5	Homo sapiens
MMDBp0192572	DNA polymerase epsilon subunit 4	Enzyme	Q9NR33	Homo sapiens
MMDBp0192573	DNA polymerase eta	Unknown	Q9Y253	Homo sapiens
MMDBp0192574	DNA polymerase delta catalytic subunit	Enzyme	P28340	Homo sapiens
MMDBp0192575	DNA polymerase zeta catalytic subunit	Enzyme	O60673	Homo sapiens
MMDBp0192576	DNA polymerase epsilon catalytic subunit A	Enzyme	Q07864	Homo sapiens
MMDBp0192577	DNA-directed DNA/RNA polymerase mu	Unknown	Q9NP87	Homo sapiens
MMDBp0192578	DNA polymerase kappa	Unknown	Q9UBT6	Homo sapiens
MMDBp0192579	DNA polymerase epsilon subunit 3	Enzyme	Q9NRF9	Homo sapiens
MMDBp0192580	DNA polymerase subunit gamma-1	Unknown	P54098	Homo sapiens
MMDBp0192581	DNA polymerase iota	Unknown	Q9UNA4	Homo sapiens
MMDBp0192582	DNA polymerase epsilon subunit 2	Enzyme	P56282	Homo sapiens
MMDBp0193590	Uridine-cytidine kinase 2	Unknown	Q9BZX2	Homo sapiens
MMDBp0194185	Uridine-cytidine kinase-like 1	Enzyme	Q9NWZ5	Homo sapiens
MMDBp0194442	Ectonucleoside triphosphate diphosphohydrolase 8	Unknown	Q5MY95	Homo sapiens
MMDBp0195533	Putative nucleoside diphosphate kinase	Unknown	O60361	Homo sapiens
MMDBp0196023	DNA-directed RNA polymerase III subunit RPC1	Enzyme	O14802	Homo sapiens
MMDBp0196024	DNA-directed RNA polymerase I subunit RPA1	Enzyme	O95602	Homo sapiens
MMDBp0196042	Myb-binding protein 1A	Enzyme	Q9BQG0	Homo sapiens
MMDBp0196043	DNA polymerase theta	Enzyme	O75417	Homo sapiens
MMDBp0196788	DNA polymerase delta subunit 2	Unknown	P49005
MMDBp0196906	Nucleoside diphosphate kinase homolog 5	Unknown	P56597
MMDBp0196934	DNA primase small subunit	Unknown	P49642
MMDBp0196935	DNA primase large subunit	Unknown	P49643

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000762	Adenosine triphosphate	Adenosine triphosphate	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via ATP Antiport	VMH	11226231
MMDBr0000763	ADP	ADP	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via ADP Antiport	VMH	11226231
MMDBr0000764	Thymidine 5'-triphosphate	Thymidine 5'-triphosphate	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via dUDP Antiport	VMH	11226231
MMDBr0000765	dTDP	dTDP	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via dTDP Antiport	VMH	11226231
MMDBr0000766	dGDP	dGDP	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via dGDP Antiport	VMH	11226231
MMDBr0000767	dADP	dADP	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via dADP Antiport	VMH	11226231
MMDBr0000769	dCDP	dCDP	Solute carrier family 25 (mitochondrial thiamine pyrophosphate carrier), member 19	Transport of dTTP via dCDP Antiport	VMH	11226231
MMDBr0000830	Thymidine 5'-triphosphate	Thymidine 5'-triphosphate	Not Available	Transport of dTTP, Nuclear	VMH	30371894
MMDBr0001741	Adenosine triphosphate	ADP	Nme/nm23 nucleoside diphosphate kinase 4	Nucleoside-Diphosphate Kinase (ATP:dTDP), Mitochondrial	VMH	30371894
MMDBr0001742	Adenosine triphosphate	ADP	Nme/nm23 nucleoside diphosphate kinase 1	Nucleoside-Diphosphate Kinase (ATP:dTDP), Nuclear	VMH	30371894
MMDBr0002574	Thymidine 5'-triphosphate	dTDP	Ectonucleoside triphosphate diphosphohydrolase 1	DTTP Nucleotidohydrolase	VMH	30371894
MMDBr0003835	Deoxyadenosine triphosphate	dADP	Not Available	Nucleoside-Diphosphate Kinase	VMH	3026468
MMDBr0003836	Deoxyadenosine triphosphate	dADP	Nme/nm23 nucleoside diphosphate kinase 4	Nucleoside-Diphosphate Kinase	VMH	3026468
MMDBr0003837	Deoxyadenosine triphosphate	dADP	Nme/nm23 nucleoside diphosphate kinase 1	Nucleoside-Diphosphate Kinase	VMH	3026468
MMDBr0004413	dTDP	Thymidine 5'-triphosphate	Pyruvate kinase, muscle	Pyruvate Kinase	VMH	10585400 8967971
MMDBr0005452	Thymidine 5'-triphosphate	Thymidine 5'-triphosphate	Not Available	Transport of dTTP into Mitochondria	VMH	30371894
MMDBr0006995	Thymidine 5'-triphosphate	5-Thymidylic acid	Not Available	Nucleoside triphosphate pyrophosphorylase (dttp)	VMH	30371894
MMDBr0007495	Thymidine 5'-triphosphate	dTDP	Not Available	NAD kinase (dTTP)	VMH	30371894
MMDBr0007501	Adenosine triphosphate	ADP	Not Available	Nucleoside-Diphosphate Kinase (ATP:dTDP)	VMH	30371894
MMDBr0007815	Thymidine 5'-triphosphate	dTDP-D-Glucose	Not Available	Glucose-1-Phosphate Thymidylyltransferase	VMH	30371894
MMDBr0008001	Cytidine	Cytidine monophosphate	Not Available	Cytidine kinase (dTTP:Cytidine)	VMH	30371894
MMDBr0008008	Thymidine 5'-triphosphate	dTDP	Not Available	Uridine kinase (dTTP:Uridine)	VMH	30371894
MMDBr0008416	Thymidine 5'-triphosphate	Thymidine 5'-triphosphate	Not Available	DTTP irreversible uniport	VMH	30371894
MMDBr0010873	Adenosine monophosphate	ADP	Not Available	Adenylate kinase (dTTP)	VMH	30371894
MMDBr0013403	Glucose 1-phosphate	diphosphate	Glucose-1-phosphate thymidylyltransferase	N-Acetylation	RHEA	34755880
MMDBr0014846	Thymidine 5'-triphosphate	diphosphate	dTTP/UTP pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0016945	Water	5-methyl-UMP	dTTP/UTP pyrophosphatase	Dephosphorylation	RHEA	34755880
MMDBr0018626	Adenosine triphosphate	Thymidine 5'-triphosphate	Nucleoside diphosphate kinase	Phosphorylation	PathBank	31602464
MMDBr0018669	Hydrogen Ion	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 1		PathBank	31602464
MMDBr0018670	Hydrogen Ion	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019238	Hydrogen Ion	Pyrophosphate	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019259	Hydrogen Ion	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 2		PathBank	31602464
MMDBr0019340	Hydrogen Ion	dTDP-D-Glucose	Glucose-1-phosphate thymidylyltransferase 1		PathBank	31602464
MMDBr0019798	Adenosine triphosphate	Thymidine 5'-triphosphate	Not Available		PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	346	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Turkey ; Chicken	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	440	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	135	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	133	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque; Human supragingival plaque; Human urine	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	8	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	5	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria/NULL	Actinobacteria	1	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	2		Metabolic reconstruction
Bacteria	Aquificae	1
Bacteria	Chlamydiae	8	Human ; Sheep ; Cat
Bacteria	Chlorobi	6
Bacteria	Chloroflexi	4
Bacteria	Deinococcus-thermus	4
Bacteria	Dictyoglomi	2
Bacteria	Elusimicrobia	1
Bacteria	Cyanobacteria	1
Bacteria	Acidobacteria	1
Archaea/Archaea	Euryarchaeota	10		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria	Thermotogae	5

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant		FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant		FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001342

DrugBank ID

DB02452

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxythymidine_Triphosphate

METLIN ID

Not Available

PubChem Compound

64968

PDB ID

Not Available

ChEBI ID

18077

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Schultes BC, Fischbach E, Dahlmann N: Purification and characterization of two different thymidine-5'-triphosphosphate-hydrolysing enzymes in human serum. Biol Chem Hoppe Seyler. 1992 May;373(5):237-47. doi: 10.1515/bchm3.1992.373.1.237. [PubMed:1320895 ]
Dahlmann N, Ueckermann C: Separation of deoxythymidine-5'-triphosphatase from unspecific hydrolases. A recommended micromethod in the diagnostic evaluation of human carcinoma. Anticancer Res. 1984 Jul-Oct;4(4-5):299-303. [PubMed:6091528 ]
Dahlmann N: Human serum thymidine triphosphate nucleotidohydrolase: purification and properties of a new enzyme. Biochemistry. 1982 Dec 21;21(26):6634-9. doi: 10.1021/bi00269a004. [PubMed:6297538 ]

Showing metabocard for Thymidine 5'-triphosphate (MMDBc0029624)

MOL for #<Metabolite:0x00007f5a997320a8>

3D MOL for #<Metabolite:0x00007f5a997320a8>

3D SDF for #<Metabolite:0x00007f5a997320a8>

3D-SDF for #<Metabolite:0x00007f5a997320a8>

PDB for #<Metabolite:0x00007f5a997320a8>

3D PDB for #<Metabolite:0x00007f5a997320a8>

SMILES for #<Metabolite:0x00007f5a997320a8>

INCHI for #<Metabolite:0x00007f5a997320a8>

Structure for #<Metabolite:0x00007f5a997320a8>

3D Structure for #<Metabolite:0x00007f5a997320a8>